N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride

C22H28Cl3N3OS — CID 67347284

IUPACN-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride
SMILESCC(=O)N(c1cc(Cl)cc(Cl)c1)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C.Cl
InChIInChI=1S/C22H27Cl2N3OS.ClH/c1-13(28)27(19-7-17(23)6-18(24)8-19)20-12-29-21(26(20)2)25-22-9-14-3-15(10-22)5-16(4-14)11-22;/h6-8,14-16,20H,3-5,9-12H2,1-2H3;1H/b25-21+;
InChIKeyUBAWKNHXHLUHOI-JMFMGIQESA-N
MW488.91 g/mol
LogP6.10
Rot. Bonds3

About N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride

N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride (PubChem CID 67347284) has the molecular formula C22H28Cl3N3OS and a molecular weight of 488.91 g/mol. Its IUPAC name is N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride
PubChem CID67347284
Molecular FormulaC22H28Cl3N3OS
Molecular Weight488.91 g/mol
Exact Mass487.10
IUPAC NameN-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride
SMILESCC(=O)N(c1cc(Cl)cc(Cl)c1)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C.Cl
InChIInChI=1S/C22H27Cl2N3OS.ClH/c1-13(28)27(19-7-17(23)6-18(24)8-19)20-12-29-21(26(20)2)25-22-9-14-3-15(10-22)5-16(4-14)11-22;/h6-8,14-16,20H,3-5,9-12H2,1-2H3;1H/b25-21+;
InChIKeyUBAWKNHXHLUHOI-JMFMGIQESA-N
XLogP6.10
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.91
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride?
The IUPAC name of N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride (CID 67347284) is N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride is CC(=O)N(c1cc(Cl)cc(Cl)c1)C1CS/C(=N/C23CC4CC(CC(C4)C2)C3)N1C.Cl.
What is the InChIKey of N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride?
The InChIKey is UBAWKNHXHLUHOI-JMFMGIQESA-N. The full InChI is InChI=1S/C22H27Cl2N3OS.ClH/c1-13(28)27(19-7-17(23)6-18(24)8-19)20-12-29-21(26(20)2)25-22-9-14-3-15(10-22)5-16(4-14)11-22;/h6-8,14-16,20H,3-5,9-12H2,1-2H3;1H/b25-21+;.
What are the key properties of N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride?
N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride has a molecular weight of 488.91 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantylimino)-3-methyl-1,3-thiazolidin-4-yl]-N-(3,5-dichlorophenyl)acetamide;hydrochloride is sourced from PubChem (CID 67347284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).